7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C21H21BrN6O3 — CID 135826198

IUPAC7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C21H21BrN6O3/c1-11-5-4-6-13(7-11)10-31-19-15(22)8-14(9-16(19)30-3)18-17(20(23)29)12(2)24-21-25-26-27-28(18)21/h4-9,18H,10H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyISFFDZQZTULLCG-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.11
Rot. Bonds6

About 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826198) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135826198
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C21H21BrN6O3/c1-11-5-4-6-13(7-11)10-31-19-15(22)8-14(9-16(19)30-3)18-17(20(23)29)12(2)24-21-25-26-27-28(18)21/h4-9,18H,10H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyISFFDZQZTULLCG-UHFFFAOYSA-N
XLogP3.11
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826234
1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826139
7-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826353
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826314
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661104
7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661254
propyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826179
7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3453137
1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826145
butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136800252
cyclohexyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792088
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826214

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826198) is 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(N)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ISFFDZQZTULLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O3/c1-11-5-4-6-13(7-11)10-31-19-15(22)8-14(9-16(19)30-3)18-17(20(23)29)12(2)24-21-25-26-27-28(18)21/h4-9,18H,10H2,1-3H3,(H2,23,29)(H,24,25,27).
What are the key properties of 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 485.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).